High pressure structural phase transitions in Sr from ab initio calculations
2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 77, no 17Article in journal (Refereed) Published
The pressure-induced phase transition in strontium, including the recent experimental observation of high-pressure phase Sr-IV, was investigated theoretically using the projector augmented wave method. We also concentrated on the experimentally observed beta-tin structure as this structure has never been found in any other alkaline-earth metals. The fcc-bcc phase transition was reproduced, but Sr-IV was found to be energetically more stable than the beta-tin structure at all pressures. By considering enthalpy, the sequence of the phase transitions along the pressure range is fcc -> bcc -> Sr-IV. With some detailed examination, we concluded that the beta-tin structure is either a metastable state or a coexisting phase, and further experimental investigation is suggested.
Place, publisher, year, edition, pages
2008. Vol. 77, no 17
generalized gradient approximation, alkaline-earth metals, augmented-wave method, strontium, dynamics, ca
IdentifiersURN: urn:nbn:se:kth:diva-17606DOI: 10.1103/PhysRevB.77.174118ISI: 000256763800045ScopusID: 2-s2.0-44449178872OAI: oai:DiVA.org:kth-17606DiVA: diva2:335650
QC 201005252010-08-052010-08-05Bibliographically approved